1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

C16H25N3O3S2 — CID 120570768

IUPAC1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCC1NCCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1C
InChIInChI=1S/C16H25N3O3S2/c1-12-13(2)19(10-7-17-12)15(20)11-14-5-6-16(23-14)24(21,22)18-8-3-4-9-18/h5-6,12-13,17H,3-4,7-11H2,1-2H3
InChIKeyZKBCNSKWJSURJO-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.28
Rot. Bonds4

About 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 120570768) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
PubChem CID120570768
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCC1NCCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1C
InChIInChI=1S/C16H25N3O3S2/c1-12-13(2)19(10-7-17-12)15(20)11-14-5-6-16(23-14)24(21,22)18-8-3-4-9-18/h5-6,12-13,17H,3-4,7-11H2,1-2H3
InChIKeyZKBCNSKWJSURJO-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120571795
1-(2-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119471555
1-(3-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119578248
1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
CID 120572529
N-(2-methylpiperidin-3-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 120574973
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 60604851
N-pyrrolidin-3-yl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119451561
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (CID 120570768) is 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is CC1NCCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1C.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is ZKBCNSKWJSURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-12-13(2)19(10-7-17-12)15(20)11-14-5-6-16(23-14)24(21,22)18-8-3-4-9-18/h5-6,12-13,17H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 371.53 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 120570768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).